{3-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropyl}urea

• ChemBase编号: 458348
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCNC(=O)N)c1c2c(ccc1)cccc2
• Canonical SMILES: NC(=O)NCCC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c21-20(27)22-10-8-18(26)25-11-9-17-16(12-25)19(24-23-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12H2,(H,23,24)(H3,21,22,27)
• InChIKey: GDLOQSFVITWVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropyl}urea
• IUPAC传统名: 3-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropylurea
• 别名: N-{3-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropyl}urea

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.957774
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9975731
• LogD (pH = 7.4): 0.9976445
• Log P: 0.9976455
• 摩尔折射率: 103.2508 cm^3
• 极化性: 41.31165 Å^3
• 极化表面积: 104.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3
• Log P: 1.72
• LOG S: -3.32
• 极化表面积: 104.11 Å^2